3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
-8.8545 1.0425 -0.0479 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.8506 -0.6254 1.8762 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 -1.8704 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2882 -1.6707 0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 1.8263 -1.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0739 -1.4626 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 2.1383 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 2.1790 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6161 1.3254 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 2.6635 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 1.8410 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1049 1.6264 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 2.2680 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 2.4343 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 0.3275 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 1.1665 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7255 -0.1637 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3037 1.9435 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 3.8286 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6511 0.6443 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 0.3110 -2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 1.0012 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -0.7095 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -0.0193 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 -0.8746 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2946 -2.1271 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2732 -3.5528 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7078 -3.5779 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1736 -4.4588 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3092 -1.5569 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9975 -0.3915 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8175 -2.4083 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1939 -0.0769 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0139 -2.0933 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7020 -0.9276 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 3.1682 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 2.8456 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5836 1.1877 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 1.3839 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 0.2624 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 3.7151 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 2.6170 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 1.1827 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 2.8508 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 3.1606 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 2.5774 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -0.3111 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 2.5606 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 4.3201 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 3.8314 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 4.4409 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6546 0.3375 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 0.4271 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 1.6666 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 -1.9821 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 -1.3730 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.1363 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2499 -3.9425 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6778 -4.5960 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 -2.9521 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 -3.1912 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8817 -4.4283 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1036 -5.4975 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2239 -4.1531 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6357 0.2784 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -3.3173 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4098 -2.7553 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 35 1 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 26 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 47 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
4.2 InChl
InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
4.3 InChlKey
VMLZFUVIKCGATC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C(C)C)C2CCN(CC2)CC3=CC=C(C=C3)OC4=CC(=C(C=C4)F)F
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
